N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide

C31H36N4O2S — CID 50943878

IUPACN-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N4O2S/c1-23-33-30-14-8-9-15-31(30)35(23)28-20-26-16-17-27(21-28)34(26)19-18-25(24-10-4-2-5-11-24)22-32-38(36,37)29-12-6-3-7-13-29/h2-15,25-28,32H,16-22H2,1H3/t25?,26-,27+,28?
InChIKeySCDVTYVEEOZJQT-NTVYLZKJSA-N
MW528.72 g/mol
LogP5.67
Rot. Bonds9

About N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide

N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide (PubChem CID 50943878) has the molecular formula C31H36N4O2S and a molecular weight of 528.72 g/mol. Its IUPAC name is N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
PubChem CID50943878
Molecular FormulaC31H36N4O2S
Molecular Weight528.72 g/mol
Exact Mass528.26
IUPAC NameN-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N4O2S/c1-23-33-30-14-8-9-15-31(30)35(23)28-20-26-16-17-27(21-28)34(26)19-18-25(24-10-4-2-5-11-24)22-32-38(36,37)29-12-6-3-7-13-29/h2-15,25-28,32H,16-22H2,1H3/t25?,26-,27+,28?
InChIKeySCDVTYVEEOZJQT-NTVYLZKJSA-N
XLogP5.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
The IUPAC name of N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide (CID 50943878) is N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(CNS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
The InChIKey is SCDVTYVEEOZJQT-NTVYLZKJSA-N. The full InChI is InChI=1S/C31H36N4O2S/c1-23-33-30-14-8-9-15-31(30)35(23)28-20-26-16-17-27(21-28)34(26)19-18-25(24-10-4-2-5-11-24)22-32-38(36,37)29-12-6-3-7-13-29/h2-15,25-28,32H,16-22H2,1H3/t25?,26-,27+,28?.
What are the key properties of N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide has a molecular weight of 528.72 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide is sourced from PubChem (CID 50943878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).